GENERAL INFO

Title: iprobenfos_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398483
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21O3PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1473.64416304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.4417 -0.2106 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -1473.64416304 Eh
Zero-point correction 0.323897 Eh
Thermal correction to Energy 0.344610 Eh
Thermal correction to Enthalpy 0.345554 Eh
Thermal correction to Gibbs Free Energy 0.272452 Eh
Sum of electronic and zero-point Energies -1473.320266 Eh
Sum of electronic and thermal Energies -1473.299553 Eh
Sum of electronic and thermal Enthalpies -1473.298609 Eh
Sum of electronic and thermal Free Energies -1473.371711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.4418 -0.2106 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -1473.64416304 Eh

Energy Value Units
HF -1473.644163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.4417 -0.2106 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -1473.64416304 Eh

Energy Value Units
HF -1473.644163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.4417 -0.2106 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4331 -116.1621 -129.6903 3.8963 -2.2291 1.2849

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1473.73502450 Eh

Energy Value Units
HF -1473.7350245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 0.4349 -0.3324 0.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4370 -116.0251 -128.8345 3.6960 -1.9013 1.1272

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